Enabling the direct solution of challenging computer-aided molecular and process design problems: Chemical absorption of carbon dioxide. (June 2023)

• Record Type: Journal Article
• Authors: Lee, Ye Seol; Galindo, Amparo; Jackson, George; Adjiman, Claire S.
• Is Part Of: Computers & chemical engineering. Volume 174(2023)
• Publication Date: 2023-06
• Subjects: Computer-aided molecular and process design -- Mixed-integer nonlinear programming -- Amine solvent design -- CO2 chemical absorption process -- SAFT-γ Mie; Chemical engineering -- Data processing -- Periodicals; 660.0285
• DOI: 10.1016/j.compchemeng.2023.108204
• Languages: English
• ISSNs: 0098-1354

Abstract

Abstract: The search for improved CO 2 capture solvents can be accelerated by deploying computer-aided molecular and process design (CAMPD) techniques to explore large molecular and process domains systematically. However, the direct solution of the integrated molecular-process design problem is very challenging as nonlinear interactions between physical properties and process performance render a large proportion of the search space infeasible. We develop a methodology that enables the direct and reliable solution of CAMPD for absorption–desorption processes, using the state-of-the-art SAFT- γ Mie group contribution approach to predict phase and chemical equilibria. We develop new feasibility tests and show them to be highly efficient at reducing the search space, integrating them in an outer-approximation algorithm. The framework is applied to design an aqueous solvent and CO 2 chemical absorption–desorption process, with 150 CAMPD instances across three case studies solved successfully. The optimal solvents are more promising than those obtained with sequential molecular design approaches. Graphical abstract: Highlights: Simultaneous optimization of solvent and process for CO2 absorption–desorption. Predictive thermodynamic framework enables exploration of hundreds of solvents. Numerical robustness thanks to new feasibility tests and initialization strategy. Solvent candidates ranked using total annualized cost. Benefits of integrated design are quantified relative to decomposition approach.